3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid

C39H39N3O13 — CID 162825026

About 3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid

3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid (PubChem CID 162825026) has the molecular formula C39H39N3O13 and a molecular weight of 757.75 g/mol. Its IUPAC name is 3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid
• PubChem CID: 162825026
• Molecular Formula: C39H39N3O13
• Molecular Weight: 757.75 g/mol
• Exact Mass: 757.25
• IUPAC Name: 3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid
• SMILES: COc1ccc2c(c1OC)OC1c3c(cc4c(c3-c3c[nH]c5ccccc35)CCC3(O)C(O4)OC4(C=CNC(N)C4OC(=O)CC(=O)O)C(O)C3O)OCC21
• InChI: InChI=1S/C39H39N3O13/c1-49-23-8-7-18-21-16-51-25-13-24-19(28(20-15-42-22-6-4-3-5-17(20)22)29(25)30(21)54-31(18)32(23)50-2)9-10-38(48)33(46)34(47)39(55-37(38)52-24)11-12-41-36(40)35(39)53-27(45)14-26(43)44/h3-8,11-13,15,21,30,33-37,41-42,46-48H,9-10,14,16,40H2,1-2H3,(H,43,44)
• InChIKey: MIENRDWLEQMGLG-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 233.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.75
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid?

The IUPAC name of 3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid (CID 162825026) is 3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid.

What is the SMILES notation for 3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid?

The canonical SMILES for 3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid is COc1ccc2c(c1OC)OC1c3c(cc4c(c3-c3c[nH]c5ccccc35)CCC3(O)C(O4)OC4(C=CNC(N)C4OC(=O)CC(=O)O)C(O)C3O)OCC21.

What is the InChIKey of 3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid?

The InChIKey is MIENRDWLEQMGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O13/c1-49-23-8-7-18-21-16-51-25-13-24-19(28(20-15-42-22-6-4-3-5-17(20)22)29(25)30(21)54-31(18)32(23)50-2)9-10-38(48)33(46)34(47)39(55-37(38)52-24)11-12-41-36(40)35(39)53-27(45)14-26(43)44/h3-8,11-13,15,21,30,33-37,41-42,46-48H,9-10,14,16,40H2,1-2H3,(H,43,44).

What are the key properties of 3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid?

3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid has a molecular weight of 757.75 g/mol, XLogP of 2.12, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 162825026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).